3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum

C45H43N4OPt- — CID 162465343

About 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum

3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum (PubChem CID 162465343) has the molecular formula C45H43N4OPt- and a molecular weight of 850.94 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum
• PubChem CID: 162465343
• Molecular Formula: C45H43N4OPt-
• Molecular Weight: 850.94 g/mol
• Exact Mass: 850.31
• IUPAC Name: 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum
• SMILES: CC(C)c1ccccc1-c1ccnc(-n2c3[c-]c(C(C)(C)c4[c-]c(N5[OH+]N(C(C)(C)C)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C45H42N4O.Pt/c1-30(2)35-17-8-9-18-36(35)31-25-26-46-43(27-31)47-39-20-11-10-19-37(39)38-24-23-33(29-42(38)47)45(6,7)32-15-14-16-34(28-32)48-40-21-12-13-22-41(40)49(50-48)44(3,4)5;/h8-27,30H,1-7H3;/q-2;/p+1
• InChIKey: LOQPRJDMZCLQQY-UHFFFAOYSA-O
• XLogP: 11.49
• TPSA: 37.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.94
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

The IUPAC name of 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum (CID 162465343) is 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum.

What is the SMILES notation for 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

The canonical SMILES for 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum is CC(C)c1ccccc1-c1ccnc(-n2c3[c-]c(C(C)(C)c4[c-]c(N5[OH+]N(C(C)(C)C)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt].

What is the InChIKey of 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

The InChIKey is LOQPRJDMZCLQQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H42N4O.Pt/c1-30(2)35-17-8-9-18-36(35)31-25-26-46-43(27-31)47-39-20-11-10-19-37(39)38-24-23-33(29-42(38)47)45(6,7)32-15-14-16-34(28-32)48-40-21-12-13-22-41(40)49(50-48)44(3,4)5;/h8-27,30H,1-7H3;/q-2;/p+1.

What are the key properties of 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum has a molecular weight of 850.94 g/mol, XLogP of 11.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[3-[2-[9-[4-(2-propan-2-ylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum is sourced from PubChem (CID 162465343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).